2-[1-[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenoxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

C26H25ClF4N4O6 — CID 164609707

IUPAC2-[1-[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenoxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c3c(Oc4c(F)ccc(OCCOC)c4Cl)nccc3c2)c1=O
InChIInChI=1S/C26H25ClF4N4O6/c1-4-34-20(13-36)33-35(25(34)37)16-11-15-7-8-32-24(21(15)19(12-16)40-14(2)26(29,30)31)41-23-17(28)5-6-18(22(23)27)39-10-9-38-3/h5-8,11-12,14,36H,4,9-10,13H2,1-3H3/t14-/m0/s1
InChIKeyIUKQAKIOADHXSE-AWEZNQCLSA-N
MW600.95 g/mol
LogP5.03
Rot. Bonds11

About 2-[1-[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenoxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

2-[1-[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenoxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 164609707) has the molecular formula C26H25ClF4N4O6 and a molecular weight of 600.95 g/mol. Its IUPAC name is 2-[1-[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenoxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[1-[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenoxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
PubChem CID164609707
Molecular FormulaC26H25ClF4N4O6
Molecular Weight600.95 g/mol
Exact Mass600.14
IUPAC Name2-[1-[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenoxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c3c(Oc4c(F)ccc(OCCOC)c4Cl)nccc3c2)c1=O
InChIInChI=1S/C26H25ClF4N4O6/c1-4-34-20(13-36)33-35(25(34)37)16-11-15-7-8-32-24(21(15)19(12-16)40-14(2)26(29,30)31)41-23-17(28)5-6-18(22(23)27)39-10-9-38-3/h5-8,11-12,14,36H,4,9-10,13H2,1-3H3/t14-/m0/s1
InChIKeyIUKQAKIOADHXSE-AWEZNQCLSA-N
XLogP5.03
TPSA109.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.95
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[1-[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenoxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenoxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[1-[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenoxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 164609707) is 2-[1-[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenoxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[1-[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenoxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[1-[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenoxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c3c(Oc4c(F)ccc(OCCOC)c4Cl)nccc3c2)c1=O.
What is the InChIKey of 2-[1-[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenoxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The InChIKey is IUKQAKIOADHXSE-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H25ClF4N4O6/c1-4-34-20(13-36)33-35(25(34)37)16-11-15-7-8-32-24(21(15)19(12-16)40-14(2)26(29,30)31)41-23-17(28)5-6-18(22(23)27)39-10-9-38-3/h5-8,11-12,14,36H,4,9-10,13H2,1-3H3/t14-/m0/s1.
What are the key properties of 2-[1-[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenoxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
2-[1-[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenoxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 600.95 g/mol, XLogP of 5.03, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-chloro-6-fluoro-3-(2-methoxyethoxy)phenoxy]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinolin-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 164609707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).